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BioLiP

PDB CCD ID: EZT
Number of entries in BioLiP: 2
Chemical formula: C27 H29 F3 O2
InChI: InChI=1S/C27H29F3O2/c1-25-13-11-21-20-9-7-19(31)16-18(20)6-8-22(21)24(25)12-15-26(25,32)14-10-17-4-2-3-5-23(17)27(28,29)30/h2-5,7,9-10,14,16,21-22,24,31-32H,6,8,11-13,15H2,1H3/b14-10+/t21-,22-,24+,25+,26+/m1/s1
InChIKey: WSMPLUQFTPBNJI-NYFISDDFSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341C[C]12CC[CH]3[CH](CCc4cc(O)ccc34)[CH]1CC[C]2(O)C=Cc5ccccc5C(F)(F)F
OpenEye OEToolkits 1.5.0CC12CCC3c4ccc(cc4CCC3C1CCC2(C=Cc5ccccc5C(F)(F)F)O)O
CACTVS 3.341C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@]2(O)\C=C\c5ccccc5C(F)(F)F
ACDLabs 10.04FC(F)(F)c1ccccc1\C=C\C4(O)CCC5C3C(c2ccc(O)cc2CC3)CCC45C
OpenEye OEToolkits 1.5.0C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CC[C@]2(\C=C\c5ccccc5C(F)(F)F)O)O
Name:(17BETA)-17-{(E)-2-[2-(TRIFLUOROMETHYL)PHENYL]VINYL}ESTRA-1(10),2,4-TRIENE-3,17-DIOL
ChEMBL: CHEMBL219585
ZINC: ZINC000034047731
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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